Pu4InSi4Ru
Alexandria ALEXAlex-ID: agm021929656 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D4_11_spg12
PuSi Pu2Si5Ru3 Pu5Si3 PuIn3
2024-11-01 10:03:03.516212
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021929656).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm021929656
data_agm021929656
_cell_length_a 10.02009
_cell_length_b 10.02009
_cell_length_c 10.03779
_cell_angle_alpha 75.14974
_cell_angle_beta 75.14974
_cell_angle_gamma 24.93491
_cell_volume 409.98544
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu1 Pu 0.27847 0.27847 0.35827 1.00000
Pu2 Pu 0.72153 0.72153 0.64173 1.00000
Pu3 Pu 0.37269 0.37269 0.99214 1.00000
Pu4 Pu 0.62731 0.62731 0.00786 1.00000
Pu5 Pu 0.36614 0.36614 0.64383 1.00000
Pu6 Pu 0.63386 0.63386 0.35617 1.00000
Pu7 Pu 0.54211 0.54211 0.72920 1.00000
Pu8 Pu 0.45789 0.45789 0.27080 1.00000
In1 In 0.00000 0.00000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.06908 0.06908 0.21785 1.00000
Si2 Si 0.93092 0.93092 0.78215 1.00000
Si3 Si 0.13702 0.13702 0.80314 1.00000
Si4 Si 0.86298 0.86298 0.19686 1.00000
Si5 Si 0.13604 0.13604 0.55954 1.00000
Si6 Si 0.86396 0.86396 0.44046 1.00000
Si7 Si 0.80085 0.80085 0.85187 1.00000
Si8 Si 0.19915 0.19915 0.14813 1.00000
Ru1 Ru 0.24237 0.24237 0.89481 1.00000
Ru2 Ru 0.75763 0.75763 0.10519 1.00000
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